Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aduh_v2_0.tar.gz(362 Kbytes)|
|Manuscript Title: Generation of molecular symmetry orbitals for the point and double groups|
|Authors: K. Rykhlinskaya, S. Fritzsche|
|Program title: BETHE|
|Catalogue identifier: ADUH_v2_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 171(2005)119|
|Programming language: MAPLE 7 and 8.|
|Computer: All computers with a license for the computer algebra package MAPLE .|
|Operating system: Linux 8.1+ and Windows2000.|
|RAM: 10-30 MB|
|Keywords: atomic and molecular orbital, double group, point group, projection operator, symmetry orbital.|
|PACS: 02.20.-a., 31.15.Hz.|
|Classification: 16.1, 16.3, 14.|
Nature of problem:
Molecular and solid-state quantum computations can be simplified considerably if the symmetry of the systems with respect to the rotation and inversion of the coordinates is taken into account. To exploit such symmetries, however, symmetry-adapted basis functions need to be constructed instead of using -- as usual -- the atomic orbitals as the (one-particle) basis. These so-called symmetry orbitals are invariant with respect to the symmetry operations of the group and are different for the point and double groups, i.e. for nonrelativistic and relativistic computations.
Projection operator techniques are applied to generate the symmetry-adapted orbital functions as a linear combination of atomic orbitals.
Reasons for new version:
Inclusion of new procedures to generate symmetry orbitals.
Summary of revisions:
The following procedures have been added or amended.
The generation of the symmetry orbitals is supported for the cyclic and related groups Ci,Cs,Cn,Cnh ,Cnv, the dihedral groups Dn,Dnh, Dnd, the improper cyclic groups S2n (n <= 10), the cubic groups O, T, Oh, Th, Td as well as the icosahedral groups I and Ih. In all these cases, the symmetry orbitals can be obtained for either the point or double groups by using a nonrelativistic or, respectively, relativistic framework for the computations.
All commands of the BETHE program are available for interactive work. Apart from the symmetry orbitals generation, the program also provides a simple access to the group theoretical data for the presently implemented groups from above. The notation of the symmetry operations and the irreducible representations follows the compilation by Altmann and Herzig . For a quick reference to the program, a description of all user-relevant commands is given in the (user) manual Bethe-commands.ps which is distributed together with the code.
Although the program replies 'promptly' on most requests, the running time depends strongly on the particular task.
|||Maple is a registered trademark of Waterloo Maple Inc.|
|||S. Altmann and P. Herzig, Point-Group Theory Tables (Clarendon Press, Oxford, 1994).|
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